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SiTcBr2

Alexandria ALEX

Alex-ID: agm002020344 · 空间群: P-1 (#2)

基础信息

化学式
SiTcBr2
Alex-ID
agm002020344
元素数
3
位点数
8
空间群
P-1 (#2)
晶系
triclinic
体积
228.79
ų
晶胞参数 a
4.0536
Å
晶胞参数 b
6.6681
Å
晶胞参数 c
8.7192
Å
α 角
97.29
°
β 角
101.75
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SiTcBr2
Si
2.00 · 25.0%
Tc
2.00 · 25.0%
Br
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.4692
eV/atom
形成能
-0.1852
eV/atom
校正后总能量
-39.7511
eV
原始总能量
-39.7511
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0120
eV
费米能级态密度
3.7540
总磁矩
2.0251
μB

其他信息

原型 ID

ABC2_6582_spg2

分解产物

SiTc2 SiBr4

计算时间

2021-11-13 07:42:56.952957

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002020344).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm002020344
data_agm002020344
_cell_length_a     4.05364
_cell_length_b     6.66810
_cell_length_c     8.71923
_cell_angle_alpha  97.28631
_cell_angle_beta   101.75401
_cell_angle_gamma  90.00370
_cell_volume       228.79446
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Si1 Si 0.76610 0.58254 0.03682 1.00000
  Si2 Si 0.23390 0.41746 0.96318 1.00000
  Tc1 Tc 0.71023 0.23868 0.90918 1.00000
  Tc2 Tc 0.28977 0.76132 0.09082 1.00000
  Br1 Br 0.17563 0.92007 0.83068 1.00000
  Br2 Br 0.82437 0.07993 0.16932 1.00000
  Br3 Br 0.58773 0.27989 0.62890 1.00000
  Br4 Br 0.41227 0.72011 0.37110 1.00000
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